N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide

C28H24F3N5O3 — CID 178075426

About N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide

N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide (PubChem CID 178075426) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide.

Molecular Properties

• Compound Name: N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide
• PubChem CID: 178075426
• Molecular Formula: C28H24F3N5O3
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.18
• IUPAC Name: N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide
• SMILES: CC(=O)N1CCC(COc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(C#N)c2)CC1
• InChI: InChI=1S/C28H24F3N5O3/c1-18(37)36-11-9-20(10-12-36)17-39-24-7-6-22(27-33-16-25(35-27)28(29,30)31)14-23(24)34-26(38)8-5-19-3-2-4-21(13-19)15-32/h2-4,6-7,13-14,16,20H,9-12,17H2,1H3,(H,33,35)(H,34,38)
• InChIKey: XRMXCVNYADMRFH-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide?

The IUPAC name of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide (CID 178075426) is N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide.

What is the SMILES notation for N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide?

The canonical SMILES for N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide is CC(=O)N1CCC(COc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(C#N)c2)CC1.

What is the InChIKey of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide?

The InChIKey is XRMXCVNYADMRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-18(37)36-11-9-20(10-12-36)17-39-24-7-6-22(27-33-16-25(35-27)28(29,30)31)14-23(24)34-26(38)8-5-19-3-2-4-21(13-19)15-32/h2-4,6-7,13-14,16,20H,9-12,17H2,1H3,(H,33,35)(H,34,38).

What are the key properties of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide?

N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide has a molecular weight of 535.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide is sourced from PubChem (CID 178075426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).